2-amino-4-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexanoic acid

C26H27F3N2O6S2 — CID 154189010

IUPAC2-amino-4-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexanoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)C(N)(CC(C)(O)CCSc3ncccc3C(F)(F)F)C(=O)O)cc2)cc1
InChIInChI=1S/C26H27F3N2O6S2/c1-24(34,13-15-38-22-21(26(27,28)29)4-3-14-31-22)16-25(30,23(32)33)39(35,36)20-11-7-18(8-12-20)17-5-9-19(37-2)10-6-17/h3-12,14,34H,13,15-16,30H2,1-2H3,(H,32,33)
InChIKeyPLPPPKGONLQYFF-UHFFFAOYSA-N
MW584.64 g/mol
LogP4.61
Rot. Bonds11

About 2-amino-4-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexanoic acid

2-amino-4-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexanoic acid (PubChem CID 154189010) has the molecular formula C26H27F3N2O6S2 and a molecular weight of 584.64 g/mol. Its IUPAC name is 2-amino-4-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-4-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexanoic acid
PubChem CID154189010
Molecular FormulaC26H27F3N2O6S2
Molecular Weight584.64 g/mol
Exact Mass584.13
IUPAC Name2-amino-4-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexanoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)C(N)(CC(C)(O)CCSc3ncccc3C(F)(F)F)C(=O)O)cc2)cc1
InChIInChI=1S/C26H27F3N2O6S2/c1-24(34,13-15-38-22-21(26(27,28)29)4-3-14-31-22)16-25(30,23(32)33)39(35,36)20-11-7-18(8-12-20)17-5-9-19(37-2)10-6-17/h3-12,14,34H,13,15-16,30H2,1-2H3,(H,32,33)
InChIKeyPLPPPKGONLQYFF-UHFFFAOYSA-N
XLogP4.61
TPSA139.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.64
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-4-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexanoic acid?
The IUPAC name of 2-amino-4-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexanoic acid (CID 154189010) is 2-amino-4-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexanoic acid.
What is the SMILES notation for 2-amino-4-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexanoic acid?
The canonical SMILES for 2-amino-4-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexanoic acid is COc1ccc(-c2ccc(S(=O)(=O)C(N)(CC(C)(O)CCSc3ncccc3C(F)(F)F)C(=O)O)cc2)cc1.
What is the InChIKey of 2-amino-4-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexanoic acid?
The InChIKey is PLPPPKGONLQYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O6S2/c1-24(34,13-15-38-22-21(26(27,28)29)4-3-14-31-22)16-25(30,23(32)33)39(35,36)20-11-7-18(8-12-20)17-5-9-19(37-2)10-6-17/h3-12,14,34H,13,15-16,30H2,1-2H3,(H,32,33).
What are the key properties of 2-amino-4-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexanoic acid?
2-amino-4-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexanoic acid has a molecular weight of 584.64 g/mol, XLogP of 4.61, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexanoic acid is sourced from PubChem (CID 154189010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).